PubChemLite - Schembl6368484 (C31H32BrFN4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)Br)C3=NC=CS3)C4=NC(=NO4)C5=CC=C(C=C5)F)C(=O)O

InChI

InChI=1S/C31H32BrFN4O4S/c1-17(2)15-31(29(39)40)16-21(26-35-25(36-41-26)18-6-9-20(33)10-7-18)24(27-34-12-13-42-27)37(31)28(38)19-8-11-22(23(32)14-19)30(3,4)5/h6-14,17,21,24H,15-16H2,1-5H3,(H,39,40)/t21-,24+,31-/m0/s1

InChIKey

OEFNNMSITMSJSD-CXPGQFOYSA-N

Compound name

(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	655.13844	234.6
[M+Na]+	677.12038	244.7
[M-H]-	653.12388	248.6
[M+NH4]+	672.16498	240.8
[M+K]+	693.09432	235.3
[M+H-H2O]+	637.12842	234.7
[M+HCOO]-	699.12936	241.2
[M+CH3COO]-	713.14501	243.2
[M+Na-2H]-	675.10583	227.3
[M]+	654.13061	258.7
[M]-	654.13171	258.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.13844

234.6

[M+Na]+

677.12038

244.7

[M-H]-

653.12388

248.6

[M+NH4]+

672.16498

240.8

[M+K]+

693.09432

235.3

[M+H-H2O]+

637.12842

234.7

[M+HCOO]-

699.12936

241.2

[M+CH3COO]-

713.14501

243.2

[M+Na-2H]-

675.10583

227.3

[M]+

654.13061

258.7

[M]-

654.13171

258.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6368484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe